6PFH

Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979303
Spacegroup name	C 1 2 1
Unit cell lengths	214.110, 116.936, 221.376
Unit cell angles	90.00, 95.43, 90.00

Refinement procedure

Resolution	29.719 - 2.940
R-factor	0.1899
Rwork	0.188
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q0e
RMSD bond length	0.002
RMSD bond angle	0.504
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.120
High resolution limit [Å]	2.940	2.940
Number of reflections	115109	17791
<I/σ(I)>	10.51	1.76
Completeness [%]	99.3	96.2
Redundancy	7	7
CC(1/2)	0.996	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 20 % PEG 6000, 0.2 M ammonium sulfate, 0.06 M lithium sulfate, 0.1 M Tris Drop ratio 2:1 enzyme mix/well solution